# generated using pymatgen
data_Ca6Sc2(Al2Ir)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98845561
_cell_length_b   9.01116891
_cell_length_c   9.01116812
_cell_angle_alpha   60.13087193
_cell_angle_beta   60.08333266
_cell_angle_gamma   60.08334224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6Sc2(Al2Ir)7
_chemical_formula_sum   'Ca6 Sc2 Al14 Ir7'
_cell_volume   517.25774120
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.70397460  0.70309628  0.29471333  1.0
  Ca  Ca1  1  0.29821680  0.70309628  0.29471333  1.0
  Ca  Ca2  1  0.70077686  0.29922314  0.29922314  1.0
  Ca  Ca3  1  0.29821680  0.29471333  0.70309628  1.0
  Ca  Ca4  1  0.70397460  0.29471333  0.70309628  1.0
  Ca  Ca5  1  0.29285438  0.70714562  0.70714562  1.0
  Sc  Sc6  1  0.88008993  0.88343996  0.35638117  1.0
  Sc  Sc7  1  0.88008993  0.35638117  0.88343996  1.0
  Al  Al8  1  0.35886868  0.88073162  0.88073162  1.0
  Al  Al9  1  0.87966809  0.88073162  0.88073162  1.0
  Al  Al10  1  0.12220511  0.11991500  0.63567477  1.0
  Al  Al11  1  0.12220511  0.63567477  0.11991500  1.0
  Al  Al12  1  0.63739914  0.11834518  0.11834518  1.0
  Al  Al13  1  0.12591050  0.11834518  0.11834518  1.0
  Al  Al14  1  0.67005026  0.67707313  0.98282435  1.0
  Al  Al15  1  0.67005026  0.98282435  0.67707313  1.0
  Al  Al16  1  0.98120162  0.67525244  0.67525244  1.0
  Al  Al17  1  0.66829150  0.67525244  0.67525244  1.0
  Al  Al18  1  0.32659509  0.32607108  0.02073973  1.0
  Al  Al19  1  0.32659509  0.02073973  0.32607108  1.0
  Al  Al20  1  0.02220346  0.32557067  0.32557067  1.0
  Al  Al21  1  0.32665620  0.32557067  0.32557067  1.0
  Ir  Ir22  1  0.00725393  0.99274607  0.99274607  1.0
  Ir  Ir23  1  0.00170379  0.99997886  0.50267935  1.0
  Ir  Ir24  1  0.49563800  0.99997886  0.50267935  1.0
  Ir  Ir25  1  0.00193009  0.49806991  0.49806991  1.0
  Ir  Ir26  1  0.49563800  0.50267935  0.99997886  1.0
  Ir  Ir27  1  0.00170379  0.50267935  0.99997886  1.0
  Ir  Ir28  1  0.50003837  0.99996163  0.99996163  1.0